GENERAL INFO

Title: 000210853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12I3NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -891.414556080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 -1.2331 -3.6948 3.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0769 -155.8413 -165.4475 -7.6417 -1.9290 -0.9744

JOB |

Energies

Energy Value Units
SCF Done: -891.414561887 Eh
Zero-point correction 0.228558 Eh
Thermal correction to Energy 0.250664 Eh
Thermal correction to Enthalpy 0.251608 Eh
Thermal correction to Gibbs Free Energy 0.172566 Eh
Sum of electronic and zero-point Energies -891.186004 Eh
Sum of electronic and thermal Energies -891.163898 Eh
Sum of electronic and thermal Enthalpies -891.162954 Eh
Sum of electronic and thermal Free Energies -891.241996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3835 0.8556 3.7863 3.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5272 -156.1573 -165.6174 9.2678 4.0302 1.1709

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